methyl 2-(1-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate

• ChemBase编号: 434580
• 分子式: C16H19N3O5
• 平均质量: 333.33916
• 单一同位素质量: 333.13247072
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)NCC1)CC(=O)OC)c1cocc1
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1Cc1nc(oc1C)c1cocc1
• InChI: InChI=1S/C16H19N3O5/c1-10-12(18-16(24-10)11-3-6-23-9-11)8-19-5-4-17-15(21)13(19)7-14(20)22-2/h3,6,9,13H,4-5,7-8H2,1-2H3,(H,17,21)
• InChIKey: HSDCOQXMKGYKLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate
• IUPAC传统名: methyl 2-(1-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate
• 别名: methyl (1-{[2-(3-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-oxo-2-piperazinyl)acetate

理论计算性质

JChem

• Acid pKa: 13.336007
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.009095251
• LogD (pH = 7.4): 0.09736947
• Log P: 0.09862115
• 摩尔折射率: 93.6855 cm^3
• 极化性: 32.814453 Å^3
• 极化表面积: 97.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.04
• LOG S: -0.32
• 极化表面积: 97.81 Å^2
• 可自由旋转的化学键: 5